pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
11.35	OCHEM	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
11.22	OCHEM	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S
11.21	AttenGpKa training set	0	-1	CCC(C)(C)S	CCC(C)(C)[S-]	mol454	CCC(C)(C)S